[4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone

C31H23BrCl2N2O3S — CID 3906864

About [4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone

[4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone (PubChem CID 3906864) has the molecular formula C31H23BrCl2N2O3S and a molecular weight of 654.41 g/mol. Its IUPAC name is [4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
• PubChem CID: 3906864
• Molecular Formula: C31H23BrCl2N2O3S
• Molecular Weight: 654.41 g/mol
• Exact Mass: 652.00
• IUPAC Name: [4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
• SMILES: O=C(c1ccccc1)c1cc(Cl)cc2c1NC(c1ccc(Br)cc1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
• InChI: InChI=1S/C31H23BrCl2N2O3S/c32-19-12-10-17(11-13-19)29-22-16-26(40-25-9-5-4-8-24(25)36(38)39)28(34)27(22)21-14-20(33)15-23(30(21)35-29)31(37)18-6-2-1-3-7-18/h1-15,22,26-29,35H,16H2
• InChIKey: VPRSOPJUGOXLRT-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 72.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.41
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

The IUPAC name of [4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone (CID 3906864) is [4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone.

What is the SMILES notation for [4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

The canonical SMILES for [4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)cc2c1NC(c1ccc(Br)cc1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21.

What is the InChIKey of [4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

The InChIKey is VPRSOPJUGOXLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrCl2N2O3S/c32-19-12-10-17(11-13-19)29-22-16-26(40-25-9-5-4-8-24(25)36(38)39)28(34)27(22)21-14-20(33)15-23(30(21)35-29)31(37)18-6-2-1-3-7-18/h1-15,22,26-29,35H,16H2.

What are the key properties of [4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

[4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone has a molecular weight of 654.41 g/mol, XLogP of 9.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-phenylmethanone is sourced from PubChem (CID 3906864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).